Information card for entry 1551711

Structure parameters

• Chemical name: (4-Benzoyl-2-methyl-phenoxy)-acetic acid ethyl ester
• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: c1(c(cc(cc1)C(=O)c1ccccc1)C)OCC(=O)OCC
• Title of publication: Crystal Structure of (4-Benzoyl-2-methyl-phenoxy)-acetic acid ethyl ester
• Authors of publication: RANGANATHA, V. Lakshmi; VINUTHA, N.; KHANUM, Shaukath A.; ANTHAL, Sumati; REVANNASIDDAIAH, D.; Rajnikant,; GUPTA, Vivek K.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2012
• Journal volume: 28
• Journal issue: 0
• Pages of publication: 27
• a: 36.993 ± 0.002 Å
• b: 10.1567 ± 0.0007 Å
• c: 8.3441 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3135.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No